1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid

C21H25NO4S — CID 4263028

IUPAC1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(SC)cc2)N2CCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C21H25NO4S/c1-25-15-8-11-17(19(13-15)26-2)20(14-6-9-16(27-3)10-7-14)22-12-4-5-18(22)21(23)24/h6-11,13,18,20H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyXSLGNRJNTRWTIK-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.06
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4263028) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4263028
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(SC)cc2)N2CCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C21H25NO4S/c1-25-15-8-11-17(19(13-15)26-2)20(14-6-9-16(27-3)10-7-14)22-12-4-5-18(22)21(23)24/h6-11,13,18,20H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyXSLGNRJNTRWTIK-UHFFFAOYSA-N
XLogP4.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3579365
1-[(3-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4587330
1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4018579
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5137992
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4679089
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939633
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219187

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4263028) is 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2ccc(SC)cc2)N2CCCC2C(=O)O)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XSLGNRJNTRWTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-25-15-8-11-17(19(13-15)26-2)20(14-6-9-16(27-3)10-7-14)22-12-4-5-18(22)21(23)24/h6-11,13,18,20H,4-5,12H2,1-3H3,(H,23,24).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 387.50 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4263028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).